CID 135508723

Nsc642651

Structural Information

Molecular Formula
C28H24N10O8
SMILES
CN/N=C(\C1=NC2=C(C=C(C=C2)[N+](=O)[O-])NC1=O)/C(C3=CC=C(C=C3)C(/C(=N\NC)/C4=NC5=C(C=C(C=C5)[N+](=O)[O-])NC4=O)O)O
InChI
InChI=1S/C28H24N10O8/c1-29-35-21(23-27(41)33-19-11-15(37(43)44)7-9-17(19)31-23)25(39)13-3-5-14(6-4-13)26(40)22(36-30-2)24-28(42)34-20-12-16(38(45)46)8-10-18(20)32-24/h3-12,25-26,29-30,39-40H,1-2H3,(H,33,41)(H,34,42)/b35-21-,36-22+
InChIKey
JNUXSNRWICAODT-FHNKLNMBSA-N
Compound name
3-[(E)-C-[hydroxy-[4-[(2Z)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

628.17786 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.18514 212.5
[M+Na]+ 651.16708 217.9
[M-H]- 627.17058 212.2
[M+NH4]+ 646.21168 217.7
[M+K]+ 667.14102 210.3
[M+H-H2O]+ 611.17512 197.2
[M+HCOO]- 673.17606 219.6
[M+CH3COO]- 687.19171 258.0
[M+Na-2H]- 649.15253 249.4
[M]+ 628.17731 270.7
[M]- 628.17841 270.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.